1-[3-[(4-chloro-3-nitrophenyl)methylamino]propyl]piperidin-4-ol

C15H22ClN3O3 — CID 110929379

IUPAC1-[3-[(4-chloro-3-nitrophenyl)methylamino]propyl]piperidin-4-ol
SMILESO=[N+]([O-])c1cc(CNCCCN2CCC(O)CC2)ccc1Cl
InChIInChI=1S/C15H22ClN3O3/c16-14-3-2-12(10-15(14)19(21)22)11-17-6-1-7-18-8-4-13(20)5-9-18/h2-3,10,13,17,20H,1,4-9,11H2
InChIKeyOGSWNEVPRVBBOE-UHFFFAOYSA-N
MW327.81 g/mol
LogP2.18
Rot. Bonds7

About 1-[3-[(4-chloro-3-nitrophenyl)methylamino]propyl]piperidin-4-ol

1-[3-[(4-chloro-3-nitrophenyl)methylamino]propyl]piperidin-4-ol (PubChem CID 110929379) has the molecular formula C15H22ClN3O3 and a molecular weight of 327.81 g/mol. Its IUPAC name is 1-[3-[(4-chloro-3-nitrophenyl)methylamino]propyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[3-[(4-chloro-3-nitrophenyl)methylamino]propyl]piperidin-4-ol
PubChem CID110929379
Molecular FormulaC15H22ClN3O3
Molecular Weight327.81 g/mol
Exact Mass327.13
IUPAC Name1-[3-[(4-chloro-3-nitrophenyl)methylamino]propyl]piperidin-4-ol
SMILESO=[N+]([O-])c1cc(CNCCCN2CCC(O)CC2)ccc1Cl
InChIInChI=1S/C15H22ClN3O3/c16-14-3-2-12(10-15(14)19(21)22)11-17-6-1-7-18-8-4-13(20)5-9-18/h2-3,10,13,17,20H,1,4-9,11H2
InChIKeyOGSWNEVPRVBBOE-UHFFFAOYSA-N
XLogP2.18
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(4-chloro-3-nitrophenyl)methylamino]pentan-1-ol
CID 82364708
N-[(4-chloro-3-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
CID 78943672
1-[3-[(4-ethylphenyl)methylamino]propyl]piperidin-4-ol
CID 110906462
1-[3-[(3-fluoro-4-methylphenyl)methylamino]propyl]piperidin-4-ol
CID 111423520
N-[(4-chloro-3-nitrophenyl)methyl]-3-ethylsulfanylpropan-1-amine
CID 114248129
N-[(4-chloro-3-nitrophenyl)methyl]-2-ethylsulfinylethanamine
CID 115627146
N-[(4-chloro-3-nitrophenyl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 78971596
N-[(4-chloro-3-nitrophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 103603591
methyl 3-[(4-chloro-3-nitrophenyl)methylamino]propanoate
CID 113335370
N-[(4-chloro-3-nitrophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107295798
N-[(4-chloro-3-nitrophenyl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine
CID 78954976
N-[(4-chloro-3-nitrophenyl)methyl]cyclopropanecarboxamide
CID 90019905

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-chloro-3-nitrophenyl)methylamino]propyl]piperidin-4-ol?
The IUPAC name of 1-[3-[(4-chloro-3-nitrophenyl)methylamino]propyl]piperidin-4-ol (CID 110929379) is 1-[3-[(4-chloro-3-nitrophenyl)methylamino]propyl]piperidin-4-ol.
What is the SMILES notation for 1-[3-[(4-chloro-3-nitrophenyl)methylamino]propyl]piperidin-4-ol?
The canonical SMILES for 1-[3-[(4-chloro-3-nitrophenyl)methylamino]propyl]piperidin-4-ol is O=[N+]([O-])c1cc(CNCCCN2CCC(O)CC2)ccc1Cl.
What is the InChIKey of 1-[3-[(4-chloro-3-nitrophenyl)methylamino]propyl]piperidin-4-ol?
The InChIKey is OGSWNEVPRVBBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O3/c16-14-3-2-12(10-15(14)19(21)22)11-17-6-1-7-18-8-4-13(20)5-9-18/h2-3,10,13,17,20H,1,4-9,11H2.
What are the key properties of 1-[3-[(4-chloro-3-nitrophenyl)methylamino]propyl]piperidin-4-ol?
1-[3-[(4-chloro-3-nitrophenyl)methylamino]propyl]piperidin-4-ol has a molecular weight of 327.81 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-chloro-3-nitrophenyl)methylamino]propyl]piperidin-4-ol is sourced from PubChem (CID 110929379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).